2-[2-(2-nonylphenoxy)ethoxy]ethyl octadecanoate

C37H66O4 — CID 3023197

IUPAC2-[2-(2-nonylphenoxy)ethoxy]ethyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCCOCCOc1ccccc1CCCCCCCCC
InChIInChI=1S/C37H66O4/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-22-24-30-37(38)41-34-32-39-31-33-40-36-29-26-25-28-35(36)27-23-21-19-10-8-6-4-2/h25-26,28-29H,3-24,27,30-34H2,1-2H3
InChIKeyUOPBRKAGOWPWKP-UHFFFAOYSA-N
MW574.93 g/mol
LogP11.18
Rot. Bonds31

About 2-[2-(2-nonylphenoxy)ethoxy]ethyl octadecanoate

2-[2-(2-nonylphenoxy)ethoxy]ethyl octadecanoate (PubChem CID 3023197) has the molecular formula C37H66O4 and a molecular weight of 574.93 g/mol. Its IUPAC name is 2-[2-(2-nonylphenoxy)ethoxy]ethyl octadecanoate.

Molecular Properties

Compound Name2-[2-(2-nonylphenoxy)ethoxy]ethyl octadecanoate
PubChem CID3023197
Molecular FormulaC37H66O4
Molecular Weight574.93 g/mol
Exact Mass574.50
IUPAC Name2-[2-(2-nonylphenoxy)ethoxy]ethyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCCOCCOc1ccccc1CCCCCCCCC
InChIInChI=1S/C37H66O4/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-22-24-30-37(38)41-34-32-39-31-33-40-36-29-26-25-28-35(36)27-23-21-19-10-8-6-4-2/h25-26,28-29H,3-24,27,30-34H2,1-2H3
InChIKeyUOPBRKAGOWPWKP-UHFFFAOYSA-N
XLogP11.18
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds31
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.93
LogP ≤ 511.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(2-phenoxyethoxy)ethyl octadecanoate
CID 18459535
2-[2-[2-[2-[2-[2-[2-[2-(2-octylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 20520040
2-[2-[2-(2-octylphenoxy)ethoxy]ethoxy]ethanol;sulfuric acid
CID 172695363
2-naphthalen-1-yloxyethyl octadecanoate
CID 154105287
1-octadecoxy-2-tridecylbenzene
CID 139667656
1-heptyl-2-octadecoxybenzene
CID 139667653
ethyl 5-(2-ethoxyphenyl)pentanoate
CID 118039876
10-O-[2-(2-chlorophenoxy)ethyl] 1-O-heptyl decanedioate
CID 91742695
10-O-(2-propylphenyl) 1-O-undecyl decanedioate
CID 91715656
2-phenoxyethyl pentadecanoate
CID 21424175
2-phenoxyethyl undecanoate
CID 54508523
sodium;hydride;2-[2-(2-nonylphenoxy)ethoxy]ethyl hydrogen sulfate
CID 173325044

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-nonylphenoxy)ethoxy]ethyl octadecanoate?
The IUPAC name of 2-[2-(2-nonylphenoxy)ethoxy]ethyl octadecanoate (CID 3023197) is 2-[2-(2-nonylphenoxy)ethoxy]ethyl octadecanoate.
What is the SMILES notation for 2-[2-(2-nonylphenoxy)ethoxy]ethyl octadecanoate?
The canonical SMILES for 2-[2-(2-nonylphenoxy)ethoxy]ethyl octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OCCOCCOc1ccccc1CCCCCCCCC.
What is the InChIKey of 2-[2-(2-nonylphenoxy)ethoxy]ethyl octadecanoate?
The InChIKey is UOPBRKAGOWPWKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H66O4/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-22-24-30-37(38)41-34-32-39-31-33-40-36-29-26-25-28-35(36)27-23-21-19-10-8-6-4-2/h25-26,28-29H,3-24,27,30-34H2,1-2H3.
What are the key properties of 2-[2-(2-nonylphenoxy)ethoxy]ethyl octadecanoate?
2-[2-(2-nonylphenoxy)ethoxy]ethyl octadecanoate has a molecular weight of 574.93 g/mol, XLogP of 11.18, 31 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-nonylphenoxy)ethoxy]ethyl octadecanoate is sourced from PubChem (CID 3023197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).